methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate

C16H13NO8S — CID 135329160

IUPACmethyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)c2ccccc2C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO8S/c1-24-15(18)10-7-8-14(12(9-10)17(20)21)26(22,23)13-6-4-3-5-11(13)16(19)25-2/h3-9H,1-2H3
InChIKeyDFECCHILCAMQSN-UHFFFAOYSA-N
MW379.35 g/mol
LogP2.00
Rot. Bonds5

About methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate

methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate (PubChem CID 135329160) has the molecular formula C16H13NO8S and a molecular weight of 379.35 g/mol. Its IUPAC name is methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate
PubChem CID135329160
Molecular FormulaC16H13NO8S
Molecular Weight379.35 g/mol
Exact Mass379.04
IUPAC Namemethyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)c2ccccc2C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO8S/c1-24-15(18)10-7-8-14(12(9-10)17(20)21)26(22,23)13-6-4-3-5-11(13)16(19)25-2/h3-9H,1-2H3
InChIKeyDFECCHILCAMQSN-UHFFFAOYSA-N
XLogP2.00
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-carboxylatophenyl)sulfonyl-3-nitrobenzoate
CID 3308291
methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate
CID 35509256
(2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid
CID 101356543
methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate
CID 22303709
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
phenacyl 2-(2-nitrophenyl)sulfonylbenzoate
CID 126188315
methyl 2-(2-nitrophenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate
CID 134947655
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate
CID 126189280
methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate
CID 172616311
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate
CID 25216095
methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate
CID 18363996

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate?
The IUPAC name of methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate (CID 135329160) is methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate?
The canonical SMILES for methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate is COC(=O)c1ccc(S(=O)(=O)c2ccccc2C(=O)OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate?
The InChIKey is DFECCHILCAMQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO8S/c1-24-15(18)10-7-8-14(12(9-10)17(20)21)26(22,23)13-6-4-3-5-11(13)16(19)25-2/h3-9H,1-2H3.
What are the key properties of methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate?
methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate has a molecular weight of 379.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate is sourced from PubChem (CID 135329160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).